High Energy Density Polymeric Nitrogen Nanotubes inside Carbon Nanotubes
碳纳米管内的高能量密度聚合物氮纳米管
カーボンナノチューブ内の高エネルギー密度高分子窒素ナノチューブ
탄소 나노튜브 내부의 고에너지 밀도 고분자 질소 나노튜브
Nanotubos de nitrógeno poliméricos de alta densidad de energía dentro de nanotubos de carbono
Nanotubes d'azote polymère à haute densité d'énergie à l'intérieur de nanotubes de carbone
Полимерные азотные нанотрубки с высокой плотностью энергии внутри углеродных нанотрубок
Chi Ding 丁驰, Junjie Wang 王俊杰, Yu Han 韩瑜, Jianan Yuan 袁嘉男, Hao Gao 高豪, Jian Sun 孙建
National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China
中国 南京 南京大学物理学院 微结构科学与技术协同创新中心 固体微结构物理国家重点实验室
Polymeric nitrogen as a new class of high energy density materials has promising applications. We develop a new scheme of crystal structure searching in a confined space using external confining potentials fitted from first-principles calculations.
As a showcase, this method is employed to systematically explore novel polymeric nitrogen structures confined in single-walled carbon nanotubes. Several quasi-one-dimensional (1D) single-bonded polymeric nitrogen structures are realized, two of them are composed of nanotubes instead of chains. These new polymeric nitrogen phases are mechanically stable at ambient pressure and temperature according to phonon calculations and ab initio molecular dynamics simulations.
It is revealed that the stabilization of zigzag and armchair chains confined in carbon nanotubes (CNTs) are mostly attributed to the charge transfer from carbon to nitrogen. However, for the novel nitrogen nanotube systems, electrons overlapping in the middle space provide strong Coulomb repulsive forces, which not only induce charge transfer from the middle to the sides but also stabilize the polymeric nitrogen.
Our work provides a new strategy for designing novel high-energy-density polymeric nitrogen materials, as well as other new materials with the help of confined space inside porous systems, such as nanotubes, covalent organic frameworks, and zeolites.
